Chemical Components in the PDB

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LEL : Summary

Code

LEL

One-letter code

X

Molecule name

2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid

Formula

C8 H6 N4 O2

Formal charge

0

Molecular weight

190.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccnc(c1nnnc1)c2
SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)c2cn[nH]n2
SMILES OpenEye OEToolkits 1.7.6 c1cnc(cc1C(=O)O)c2cn[nH]n2
Canonical SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)c2cn[nH]n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnc(cc1C(=O)O)c2cn[nH]n2

IUPAC InChI

InChI=1S/C8H6N4O2/c13-8(14)5-1-2-9-6(3-5)7-4-10-12-11-7/h1-4H,(H,13,14)(H,10,11,12)

IUPAC InChI key

XGBRXPYFGYDEMS-UHFFFAOYSA-N
LEL

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-27

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned